(Z)-N'-hydroxy-2-(trifluoromethoxy)benzene-1-carboximidamide

• ChemBase ID: 101748
• Molecular Formular: C8H7F3N2O2
• Molecular Mass: 220.1485896
• Monoisotopic Mass: 220.04596213
• SMILES: c1(/C(=N/O)/N)c(OC(F)(F)F)cccc1
• Canonical SMILES: O/N=C(/c1ccccc1OC(F)(F)F)\N
• InChI: InChI=1S/C8H7F3N2O2/c9-8(10,11)15-6-4-2-1-3-5(6)7(12)13-14/h1-4,14H,(H2,12,13)
• InChIKey: KGHGHEPVWUOJAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-(trifluoromethoxy)benzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-(trifluoromethoxy)benzene-1-carboximidamide
• Synonyms: N'-hydroxy-2-(trifluoromethoxy)benzenecarboximidamide

Database IDs

• CAS Number: 63968-84-3
• MDL Number: MFCD07772878
• PubChem SID: 162088897
• PubChem CID: 9582829

CALCULATED PROPERTIES

• Acid pKa: 7.600333
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3120825
• LogD (pH = 7.4): 2.1088119
• Log P: 2.321644
• Molar Refractivity: 42.1505 cm^3
• Polarizability: 16.794603 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%